60564577
  -OEChem-04262402553D

 41 43  0     0  0  0  0  0  0999 V2000
   -2.1927   -1.3029   -1.6217 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    0.9621   -0.7669 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -1.3407   -0.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7977    3.4503   -0.1357 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6920   -2.9224   -0.5213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8357   -1.3874    0.9312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4541   -0.6836   -0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0809   -0.8142    0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3084   -0.6929    0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2840   -1.6813   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9855    0.6350   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0482   -2.3053   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478    2.2439   -0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6852   -0.1226   -0.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9733   -0.3667    1.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3472   -1.7875   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5487   -1.0074    0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9031    1.6486    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2667    2.1771   -0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5498    0.3123    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2006    0.1927    1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4664    0.0063    0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1436    1.3343    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2177    3.4523   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1425   -3.1220    0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871   -2.7265   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5364    2.5674    0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6086    2.9894   -1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9645   -0.0257   -2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7104   -0.4550    2.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8160   -2.0363    0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7081    2.6920   -0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6261    1.4189    0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993    1.8870   -1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5075    0.7499   -0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8857    0.5369    2.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4327   -0.2384    1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    2.1224    0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5697    3.2166   -1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6252    2.7341    0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5702    4.4518    0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4 19  1  0  0  0  0
  4 24  1  0  0  0  0
  5 16  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  2  0  0  0  0
 10 12  1  0  0  0  0
 11 18  2  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 19  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 20  1  0  0  0  0
 14 29  1  0  0  0  0
 15 21  1  0  0  0  0
 15 30  1  0  0  0  0
 17 22  1  0  0  0  0
 17 31  1  0  0  0  0
 18 23  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60564577

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
81
76
25
42
83
98
61
91
39
54
37
9
101
59
82
103
90
5
60
43
58
52
93
16
55
79
65
20
27
17
69
108
46
19
96
31
109
86
2
6
67
70
4
71
75
94
49
68
88
8
18
15
111
12
13
7
107
26
80
30
23
95
99
106
29
38
72
78
1
77
41
34
35
48
21
87
110
45
10
89
56
24
112
74
115
32
14
63
36
97
11
44
102
53
57
62
100
73
85
64
47
28
114
40
33
22
105
50
104
66
51
92
84
113

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.08
10 0.2
11 0.08
12 0.46
13 0.28
14 -0.15
15 -0.15
16 0.63
17 -0.15
18 -0.15
19 0.28
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.28
29 0.15
3 -0.43
30 0.15
31 0.15
32 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.56
5 -0.57
6 -0.57
7 0.04
8 0.23
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 1 6 7 8 10 rings
6 7 8 14 15 20 21 rings
6 9 11 17 18 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
039C246100000003

> <PUBCHEM_MMFF94_ENERGY>
65.3792

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.595

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18263381226155571156
10688039 33 17967250888480097933
11089746 13 17561079241801649322
11646440 116 18409736187788588497
12236239 1 17847058883133790327
12293681 4 18114191851440507115
12422481 6 18051721883450302225
12507557 5 18409451423056988747
12553582 1 18337965574606639996
12633257 1 17968379060239926083
12788726 201 18335133155402217112
13075007 39 17823720713894319691
13140716 1 18192149523957911042
13402501 40 18334007281528798693
14765038 42 18200325449156512688
14790565 3 17326335927502780132
14840074 17 18342181093455050220
15081414 286 18411708681431085932
15238133 3 18113627788984937310
15840311 113 17558011467522796145
18785283 64 17897742078554442493
20511986 3 17917697011701590339
21033648 29 17676486112636295399
21298829 104 18201159867514348113
21673915 165 18411981321517949004
22113638 7 18267865162768623285
338550 245 18335144154755641156
3472631 163 15984836900120745891
350125 39 18410853296551841232
474 4 18342176674034429467
5104073 3 18336539542754600370
653340 110 18269554935957743760

> <PUBCHEM_SHAPE_MULTIPOLES>
469.3
11.99
3.27
1.19
0.76
2.16
0.15
0.6
3.59
0.58
-0.67
-1.24
-0.23
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
994.514

> <PUBCHEM_SHAPE_VOLUME>
264.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$